[CP2K-user] [CP2K:21783] Re: SCF converges for outer circle but SCF does not converge in general

[Joshua Edzards]

Dear Marcelle, dear Frederick,

thank you very much for the rapid response! This helps a lot!

All the best
Josh

Frederick Stein schrieb am Mittwoch, 27. August 2025 um 13:00:27 UTC+2:

> Dear Josh,
> You should use the same EPS_SCF for the OUTER_SCF (you did not provide it, 
> thus CP2K uses 1.0E-5) as for the inner SCF iteration (in your case 5E-07). 
> The iteration did not converged because the inner SCF loop did not converge.
> HTH,
> Frederick
>
> Joshua Edzards schrieb am Mittwoch, 27. August 2025 um 12:48:34 UTC+2:
>
>> Dear CP2K comunity,
>>
>> I was running a single-point energy calculation with PBE0 on MOF5 with a 
>> hydrogen molecule inside. Somehow, after the third outer SCF loop, the 
>> calculation seems to have converged. But the next line clearly states that 
>> it failed.
>>
>>   outer SCF iter =    3 RMS gradient =   0.58E-05 energy =     
>>  -1195.0423806694
>>   outer SCF loop converged in   3 iterations or   75 steps
>>
>>
>>
>>  *******************************************************************************
>>  *   ___                                                                 
>>       *
>>  *  /   \                                                                 
>>      *
>>  * [ABORT]                                                               
>>       *
>>  *  \___/     SCF run NOT converged. To continue the calculation 
>> regardless,   *
>>  *    |             please set the keyword IGNORE_CONVERGENCE_FAILURE.   
>>       *
>>  *  O/|                                                                   
>>      *
>>  * /| |                                                                   
>>      *
>>  * / \                                                           
>>  qs_scf.F:611 *
>>
>>  *******************************************************************************
>>
>> I was wondering why this happens. Additionally, I get an error message 
>> from Slurm, and I assume that this might cause the problem.
>>
>> --------------------------------------------------------------------------
>> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
>> with errorcode 1.
>>
>> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
>> You may or may not see output from other processes, depending on
>> exactly when Open MPI kills them.
>> --------------------------------------------------------------------------
>> [c0365:144409] 191 more processes have sent help message help-mpi-api.txt 
>> / mpi-abort
>> [c0365:144409] Set MCA parameter "orte_base_help_aggregate" to 0 to see 
>> all help / error messages
>>
>> The Slurm script, the error, and also CP2K in- and output files are 
>> attached. Any help is appreciated. Also, if more information is needed, I 
>> am happy to provide it.
>>
>> Thank you very much, and all the best
>> Josh
>>
>

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